3-(5-hydroxy-1H-indol-3-yl)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 209456
• Molecular Formular: C27H26N2O7
• Molecular Mass: 490.50454
• Monoisotopic Mass: 490.17400118
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C27H26N2O7/c1-13-8-22(24-17-4-3-5-18(17)27(34)36-23(24)9-13)35-14(2)25(31)29-21(26(32)33)10-15-12-28-20-7-6-16(30)11-19(15)20/h6-9,11-12,14,21,28,30H,3-5,10H2,1-2H3,(H,29,31)(H,32,33)
• InChIKey: IFCUSJKPOJOJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164265366
• PubChem CID: 4835532

CALCULATED PROPERTIES

• Acid pKa: 3.3445063
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6360725
• LogD (pH = 7.4): 0.35736197
• Log P: 3.7766492
• Molar Refractivity: 130.0532 cm^3
• Polarizability: 51.121746 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds